5-(2,6-difluorophenyl)-3-methyl-9-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine

C23H21F5N6 — CID 171630121

IUPAC5-(2,6-difluorophenyl)-3-methyl-9-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
SMILESCc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccc(N3CCN(C)C(C(F)(F)F)C3)cc1-2
InChIInChI=1S/C23H21F5N6/c1-12-20-21(32-31-12)14-10-13(34-9-8-33(2)18(11-34)23(26,27)28)6-7-17(14)29-22(30-20)19-15(24)4-3-5-16(19)25/h3-7,10,18H,8-9,11H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyTVBRQJLPIREMBE-UHFFFAOYSA-N
MW476.45 g/mol
LogP4.85
Rot. Bonds2

About 5-(2,6-difluorophenyl)-3-methyl-9-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine

5-(2,6-difluorophenyl)-3-methyl-9-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine (PubChem CID 171630121) has the molecular formula C23H21F5N6 and a molecular weight of 476.45 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-3-methyl-9-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-3-methyl-9-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
PubChem CID171630121
Molecular FormulaC23H21F5N6
Molecular Weight476.45 g/mol
Exact Mass476.17
IUPAC Name5-(2,6-difluorophenyl)-3-methyl-9-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
SMILESCc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccc(N3CCN(C)C(C(F)(F)F)C3)cc1-2
InChIInChI=1S/C23H21F5N6/c1-12-20-21(32-31-12)14-10-13(34-9-8-33(2)18(11-34)23(26,27)28)6-7-17(14)29-22(30-20)19-15(24)4-3-5-16(19)25/h3-7,10,18H,8-9,11H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyTVBRQJLPIREMBE-UHFFFAOYSA-N
XLogP4.85
TPSA59.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-3-methyl-9-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The IUPAC name of 5-(2,6-difluorophenyl)-3-methyl-9-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine (CID 171630121) is 5-(2,6-difluorophenyl)-3-methyl-9-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2,6-difluorophenyl)-3-methyl-9-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The canonical SMILES for 5-(2,6-difluorophenyl)-3-methyl-9-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine is Cc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccc(N3CCN(C)C(C(F)(F)F)C3)cc1-2.
What is the InChIKey of 5-(2,6-difluorophenyl)-3-methyl-9-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The InChIKey is TVBRQJLPIREMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N6/c1-12-20-21(32-31-12)14-10-13(34-9-8-33(2)18(11-34)23(26,27)28)6-7-17(14)29-22(30-20)19-15(24)4-3-5-16(19)25/h3-7,10,18H,8-9,11H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 5-(2,6-difluorophenyl)-3-methyl-9-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
5-(2,6-difluorophenyl)-3-methyl-9-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine has a molecular weight of 476.45 g/mol, XLogP of 4.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-3-methyl-9-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine is sourced from PubChem (CID 171630121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).